REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kni_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 0.964 119.665 118.700 0.002 0.000 2.202 2 N HA 0.169 4.910 4.740 0.000 0.000 0.191 2 N C -0.195 175.317 175.510 0.003 0.000 1.054 2 N CA 0.998 54.049 53.050 0.002 0.000 0.877 2 N CB -0.097 38.390 38.487 0.001 0.000 1.057 2 N HN 0.313 nan 8.380 nan 0.000 0.456 3 R N 1.324 121.826 120.500 0.003 0.000 2.575 3 R HA 0.374 4.714 4.340 0.000 0.000 0.281 3 R C 0.993 177.296 176.300 0.005 0.000 1.272 3 R CA -0.401 55.701 56.100 0.004 0.000 1.417 3 R CB -0.013 30.289 30.300 0.003 0.000 1.121 3 R HN 0.267 nan 8.270 nan 0.000 0.583 4 G N 1.845 110.648 108.800 0.006 0.000 2.547 4 G HA2 -0.400 3.560 3.960 0.000 0.000 0.221 4 G HA3 -0.400 3.560 3.960 0.000 0.000 0.221 4 G C 1.404 176.310 174.900 0.010 0.000 1.140 4 G CA 1.252 46.357 45.100 0.008 0.000 0.760 4 G HN 0.566 nan 8.290 nan 0.000 0.583 5 A N 0.605 123.431 122.820 0.010 0.000 1.870 5 A HA -0.119 4.201 4.320 0.000 0.000 0.219 5 A C 2.424 180.015 177.584 0.011 0.000 1.224 5 A CA 1.802 53.846 52.037 0.012 0.000 0.650 5 A CB -0.741 18.265 19.000 0.010 0.000 0.836 5 A HN 0.405 nan 8.150 nan 0.000 0.454 6 L N -0.334 120.893 121.223 0.007 0.000 2.465 6 L HA -0.093 4.247 4.340 0.000 0.000 0.224 6 L C 2.058 178.929 176.870 0.002 0.000 1.145 6 L CA 0.069 54.911 54.840 0.004 0.000 0.834 6 L CB -0.141 41.918 42.059 0.001 0.000 0.944 6 L HN 0.403 nan 8.230 nan 0.000 0.451 7 I N -0.130 120.443 120.570 0.004 0.000 2.206 7 I HA -0.239 3.931 4.170 0.000 0.000 0.239 7 I C 2.266 178.386 176.117 0.006 0.000 1.078 7 I CA 1.326 62.628 61.300 0.003 0.000 1.367 7 I CB -0.917 37.086 38.000 0.005 0.000 1.078 7 I HN 0.165 nan 8.210 nan 0.000 0.413 8 K N 0.607 121.016 120.400 0.014 0.000 2.228 8 K HA -0.173 4.147 4.320 0.000 0.000 0.205 8 K C 2.081 178.693 176.600 0.021 0.000 1.045 8 K CA 1.196 57.498 56.287 0.024 0.000 0.931 8 K CB -0.146 32.374 32.500 0.033 0.000 0.727 8 K HN 0.297 nan 8.250 nan 0.000 0.458 9 L N -0.263 120.967 121.223 0.011 0.000 2.168 9 L HA -0.050 4.290 4.340 0.000 0.000 0.203 9 L C 1.704 178.558 176.870 -0.027 0.000 1.078 9 L CA 0.369 55.208 54.840 -0.001 0.000 0.780 9 L CB 0.110 42.173 42.059 0.006 0.000 0.939 9 L HN -0.070 nan 8.230 nan 0.000 0.451 10 V N -0.112 119.790 119.914 -0.020 0.000 3.546 10 V HA -0.150 3.970 4.120 0.000 0.000 0.272 10 V C 1.542 177.613 176.094 -0.037 0.000 1.228 10 V CA 1.087 63.369 62.300 -0.030 0.000 1.184 10 V CB -0.369 31.442 31.823 -0.020 0.000 0.886 10 V HN 0.358 nan 8.190 nan 0.000 0.508 11 E N -0.791 119.388 120.200 -0.035 0.000 2.367 11 E HA 0.151 4.501 4.350 0.000 0.000 0.204 11 E C 1.065 177.643 176.600 -0.037 0.000 0.840 11 E CA 0.148 56.537 56.400 -0.018 0.000 1.051 11 E CB 0.397 30.107 29.700 0.015 0.000 1.051 11 E HN 0.405 nan 8.360 nan 0.000 0.509 12 S N 1.821 117.444 115.700 -0.128 0.000 2.503 12 S HA 0.116 4.586 4.470 0.000 0.000 0.317 12 S C 0.847 175.240 174.600 -0.345 0.000 1.162 12 S CA -0.075 57.899 58.200 -0.376 0.000 1.124 12 S CB 0.905 63.747 63.200 -0.597 0.000 1.207 12 S HN 0.048 nan 8.310 nan 0.000 0.538 13 R N 2.366 122.672 120.500 -0.323 0.000 2.121 13 R HA 0.149 4.489 4.340 0.000 0.000 0.206 13 R C 0.496 176.552 176.300 -0.407 0.000 1.094 13 R CA 0.638 56.478 56.100 -0.433 0.000 1.055 13 R CB -0.722 29.201 30.300 -0.628 0.000 0.964 13 R HN 0.627 nan 8.270 nan 0.000 0.473 14 Y N 0.324 120.473 120.300 -0.252 0.000 2.864 14 Y HA -0.010 4.540 4.550 0.000 0.000 0.336 14 Y C 0.668 176.556 175.900 -0.020 0.000 1.205 14 Y CA -0.173 57.859 58.100 -0.114 0.000 1.328 14 Y CB -1.479 36.949 38.460 -0.053 0.000 1.048 14 Y HN -0.182 nan 8.280 nan 0.000 0.509 15 V N 2.383 122.293 119.914 -0.007 0.000 2.583 15 V HA 0.283 4.403 4.120 0.000 0.000 0.287 15 V C 0.291 176.540 176.094 0.258 0.000 1.051 15 V CA -0.948 61.465 62.300 0.188 0.000 1.010 15 V CB 0.704 32.547 31.823 0.033 0.000 0.988 15 V HN 0.256 nan 8.190 nan 0.000 0.478 16 R N 3.542 124.313 120.500 0.451 0.000 2.643 16 R HA 0.486 4.827 4.340 0.000 0.000 0.272 16 R C 0.498 176.881 176.300 0.139 0.000 0.995 16 R CA 0.242 56.458 56.100 0.193 0.000 1.032 16 R CB 1.593 31.935 30.300 0.070 0.000 1.126 16 R HN 0.864 nan 8.270 nan 0.000 0.505 17 T N -3.456 111.138 114.554 0.065 0.000 3.144 17 T HA 0.016 4.366 4.350 0.000 0.000 0.290 17 T C 0.101 174.812 174.700 0.019 0.000 0.966 17 T CA -0.380 61.748 62.100 0.047 0.000 0.907 17 T CB 0.127 69.018 68.868 0.038 0.000 1.152 17 T HN 0.658 nan 8.240 nan 0.000 0.532 18 D N 2.009 122.412 120.400 0.005 0.000 2.587 18 D HA 0.282 4.922 4.640 0.000 0.000 0.233 18 D C -0.302 175.982 176.300 -0.027 0.000 1.213 18 D CA -0.360 53.634 54.000 -0.009 0.000 0.827 18 D CB 0.260 41.055 40.800 -0.008 0.000 1.006 18 D HN 0.324 nan 8.370 nan 0.000 0.490 19 L N 0.275 121.481 121.223 -0.029 0.000 2.401 19 L HA 0.369 4.709 4.340 0.000 0.000 0.266 19 L C -2.454 174.414 176.870 -0.003 0.000 0.991 19 L CA -1.951 52.863 54.840 -0.044 0.000 0.818 19 L CB 1.484 43.493 42.059 -0.082 0.000 1.321 19 L HN -0.285 nan 8.230 nan 0.000 0.413 20 P HA -0.008 nan 4.420 nan 0.000 0.248 20 P C -0.221 177.183 177.300 0.173 0.000 1.254 20 P CA -0.077 63.034 63.100 0.019 0.000 1.252 20 P CB -0.053 31.610 31.700 -0.063 0.000 1.465 21 E N 3.141 123.424 120.200 0.139 0.000 2.765 21 E HA -0.003 4.348 4.350 0.000 0.000 0.256 21 E C -0.266 176.464 176.600 0.218 0.000 0.935 21 E CA 0.385 56.864 56.400 0.131 0.000 0.954 21 E CB -0.008 29.707 29.700 0.026 0.000 0.908 21 E HN 0.403 nan 8.360 nan 0.000 0.500 22 F N 1.934 121.828 119.950 -0.093 0.000 2.922 22 F HA 0.718 5.245 4.527 0.000 0.000 0.345 22 F C -0.490 175.280 175.800 -0.049 0.000 1.209 22 F CA -1.352 56.604 58.000 -0.073 0.000 1.018 22 F CB 1.015 39.956 39.000 -0.098 0.000 1.472 22 F HN 0.378 nan 8.300 nan 0.000 0.521 23 R N -1.865 118.695 120.500 0.099 0.000 2.747 23 R HA 0.396 4.736 4.340 0.000 0.000 0.272 23 R C -3.081 173.308 176.300 0.148 0.000 1.032 23 R CA -1.896 54.206 56.100 0.004 0.000 0.896 23 R CB 0.502 30.795 30.300 -0.011 0.000 1.253 23 R HN 0.235 nan 8.270 nan 0.000 0.461 24 P HA -0.123 nan 4.420 nan 0.000 0.277 24 P C 0.438 177.797 177.300 0.099 0.000 1.436 24 P CA 1.450 64.615 63.100 0.107 0.000 0.772 24 P CB -0.522 31.204 31.700 0.044 0.000 1.637 25 G N 0.202 109.077 108.800 0.126 0.000 2.622 25 G HA2 -0.086 3.874 3.960 0.000 0.000 0.206 25 G HA3 -0.086 3.874 3.960 0.000 0.000 0.206 25 G C 0.428 175.369 174.900 0.068 0.000 1.458 25 G CA 0.721 45.874 45.100 0.088 0.000 0.919 25 G HN 0.315 nan 8.290 nan 0.000 0.508 26 D N -1.585 118.850 120.400 0.058 0.000 3.964 26 D HA 0.055 4.696 4.640 0.000 0.000 0.269 26 D C 0.699 176.996 176.300 -0.005 0.000 1.500 26 D CA 0.125 54.142 54.000 0.028 0.000 0.770 26 D CB -0.525 40.282 40.800 0.012 0.000 1.356 26 D HN 0.250 nan 8.370 nan 0.000 0.755 27 T N -0.727 113.816 114.554 -0.018 0.000 3.783 27 T HA 0.446 4.796 4.350 0.000 0.000 0.438 27 T C 0.135 174.786 174.700 -0.081 0.000 1.119 27 T CA 0.597 62.630 62.100 -0.112 0.000 1.099 27 T CB 0.390 69.077 68.868 -0.303 0.000 1.429 27 T HN 0.158 nan 8.240 nan 0.000 0.503 28 V N 1.004 120.852 119.914 -0.110 0.000 2.540 28 V HA 0.460 4.580 4.120 0.000 0.000 0.254 28 V C -1.351 174.689 176.094 -0.091 0.000 1.822 28 V CA -1.038 61.218 62.300 -0.072 0.000 0.780 28 V CB 1.553 33.325 31.823 -0.087 0.000 1.333 28 V HN 1.097 nan 8.190 nan 0.000 0.471 29 R N 1.534 121.997 120.500 -0.063 0.000 4.162 29 R HA 0.386 4.726 4.340 0.000 0.000 0.260 29 R C -0.554 175.706 176.300 -0.067 0.000 0.964 29 R CA -0.057 56.001 56.100 -0.071 0.000 1.072 29 R CB 0.708 30.946 30.300 -0.104 0.000 1.259 29 R HN 1.991 nan 8.270 nan 0.000 0.593 30 V N 1.115 121.015 119.914 -0.023 0.000 3.069 30 V HA -0.002 4.118 4.120 0.000 0.000 0.261 30 V C 0.816 176.936 176.094 0.044 0.000 1.615 30 V CA 1.800 64.107 62.300 0.013 0.000 1.547 30 V CB 0.499 32.330 31.823 0.014 0.000 0.945 30 V HN 1.080 nan 8.190 nan 0.000 0.535 31 S N 2.813 118.572 115.700 0.100 0.000 3.252 31 S HA 0.530 5.000 4.470 0.000 0.000 0.175 31 S C 0.876 175.796 174.600 0.532 0.000 0.799 31 S CA 0.553 58.934 58.200 0.302 0.000 0.985 31 S CB 0.250 63.500 63.200 0.083 0.000 1.036 31 S HN 1.498 nan 8.310 nan 0.000 0.821 32 Y N -1.577 118.758 120.300 0.059 0.000 3.241 32 Y HA 0.455 5.005 4.550 0.000 0.000 0.158 32 Y C -0.252 175.674 175.900 0.045 0.000 0.971 32 Y CA -0.796 57.335 58.100 0.052 0.000 1.842 32 Y CB -0.490 38.008 38.460 0.064 0.000 1.377 32 Y HN 0.228 nan 8.280 nan 0.000 0.281 33 K N 1.214 121.474 120.400 -0.233 0.000 1.230 33 K HA -0.095 4.225 4.320 0.000 0.000 0.741 33 K C -0.727 175.867 176.600 -0.011 0.000 1.952 33 K CA 1.122 57.304 56.287 -0.176 0.000 1.413 33 K CB -0.999 31.385 32.500 -0.194 0.000 2.455 33 K HN 0.365 nan 8.250 nan 0.000 0.451 34 V N 0.211 120.111 119.914 -0.023 0.000 3.178 34 V HA 0.754 4.874 4.120 0.000 0.000 0.302 34 V C -0.333 175.752 176.094 -0.015 0.000 1.262 34 V CA -0.103 62.198 62.300 0.003 0.000 1.030 34 V CB 2.471 34.307 31.823 0.022 0.000 1.074 34 V HN 1.020 nan 8.190 nan 0.000 0.438 35 K N 0.536 120.932 120.400 -0.007 0.000 6.374 35 K HA 0.197 4.517 4.320 0.000 0.000 0.828 35 K C 0.173 176.770 176.600 -0.005 0.000 0.898 35 K CA -0.056 56.224 56.287 -0.012 0.000 1.061 35 K CB -0.185 32.303 32.500 -0.021 0.000 2.044 35 K HN 0.498 nan 8.250 nan 0.000 1.028 36 E N -0.995 119.202 120.200 -0.005 0.000 3.649 36 E HA -0.307 4.043 4.350 0.000 0.000 0.305 36 E C 0.859 177.460 176.600 0.002 0.000 0.760 36 E CA 2.172 58.571 56.400 -0.002 0.000 1.038 36 E CB -1.432 28.268 29.700 -0.000 0.000 1.531 36 E HN 1.382 nan 8.360 nan 0.000 0.459 37 G N 0.507 109.308 108.800 0.002 0.000 2.148 37 G HA2 -0.342 3.618 3.960 0.000 0.000 0.254 37 G HA3 -0.342 3.618 3.960 0.000 0.000 0.254 37 G C -0.146 174.758 174.900 0.008 0.000 0.981 37 G CA 0.489 45.592 45.100 0.005 0.000 0.670 37 G HN 0.565 nan 8.290 nan 0.000 0.528 38 N N -0.624 118.081 118.700 0.009 0.000 2.707 38 N HA 0.333 5.073 4.740 0.000 0.000 0.249 38 N C 1.141 176.661 175.510 0.017 0.000 1.299 38 N CA -0.274 52.784 53.050 0.013 0.000 0.769 38 N CB 0.807 39.301 38.487 0.011 0.000 1.236 38 N HN 0.246 nan 8.380 nan 0.000 0.524 39 R N 0.277 120.791 120.500 0.022 0.000 2.327 39 R HA -0.297 4.043 4.340 0.000 0.000 0.206 39 R C 0.840 177.159 176.300 0.032 0.000 1.056 39 R CA 2.895 59.014 56.100 0.031 0.000 0.564 39 R CB -1.692 28.633 30.300 0.042 0.000 0.839 39 R HN 0.794 nan 8.270 nan 0.000 0.299 40 T N -0.337 114.238 114.554 0.034 0.000 2.908 40 T HA 0.061 4.411 4.350 0.000 0.000 0.325 40 T C 0.500 175.211 174.700 0.020 0.000 1.092 40 T CA 0.013 62.133 62.100 0.034 0.000 1.125 40 T CB 1.252 70.139 68.868 0.031 0.000 1.016 40 T HN 0.474 nan 8.240 nan 0.000 0.550 41 R N 2.209 122.720 120.500 0.017 0.000 2.116 41 R HA -0.041 4.299 4.340 0.000 0.000 0.189 41 R C -0.948 175.353 176.300 0.001 0.000 0.890 41 R CA -0.605 55.498 56.100 0.006 0.000 0.733 41 R CB -1.746 28.552 30.300 -0.003 0.000 1.467 41 R HN 0.872 nan 8.270 nan 0.000 0.291 42 I N 0.490 121.068 120.570 0.013 0.000 2.872 42 I HA 0.148 4.318 4.170 0.000 0.000 0.287 42 I C 0.616 176.735 176.117 0.003 0.000 1.197 42 I CA 0.494 61.803 61.300 0.015 0.000 1.390 42 I CB 0.078 38.094 38.000 0.027 0.000 1.400 42 I HN 0.411 nan 8.210 nan 0.000 0.544 43 Q N 4.328 124.121 119.800 -0.012 0.000 2.245 43 Q HA 0.464 4.804 4.340 0.000 0.000 0.256 43 Q C -1.424 174.595 176.000 0.032 0.000 0.942 43 Q CA -0.673 55.129 55.803 -0.001 0.000 0.896 43 Q CB 1.234 29.955 28.738 -0.028 0.000 1.272 43 Q HN 0.750 nan 8.270 nan 0.000 0.442 44 D N 2.893 123.325 120.400 0.052 0.000 2.278 44 D HA 0.338 4.978 4.640 0.000 0.000 0.245 44 D C -1.485 174.904 176.300 0.148 0.000 1.052 44 D CA -0.188 53.854 54.000 0.070 0.000 0.834 44 D CB 0.977 41.790 40.800 0.022 0.000 1.194 44 D HN 0.331 nan 8.370 nan 0.000 0.481 45 F N 1.507 121.462 119.950 0.008 0.000 2.480 45 F HA 0.464 4.991 4.527 0.000 0.000 0.329 45 F C -0.101 175.712 175.800 0.022 0.000 1.091 45 F CA -0.854 57.175 58.000 0.048 0.000 0.972 45 F CB 1.613 40.718 39.000 0.175 0.000 1.150 45 F HN 0.296 nan 8.300 nan 0.000 0.467 46 E N 3.103 122.928 120.200 -0.626 0.000 2.343 46 E HA 0.764 5.114 4.350 0.000 0.000 0.270 46 E C -0.806 175.473 176.600 -0.535 0.000 0.895 46 E CA -0.702 55.451 56.400 -0.411 0.000 0.767 46 E CB 2.206 31.742 29.700 -0.273 0.000 1.248 46 E HN 1.004 nan 8.360 nan 0.000 0.440 47 G N 1.442 110.108 108.800 -0.222 0.000 2.359 47 G HA2 0.125 4.085 3.960 0.000 0.000 0.314 47 G HA3 0.125 4.085 3.960 0.000 0.000 0.314 47 G C -1.349 173.550 174.900 -0.001 0.000 1.364 47 G CA -0.788 44.236 45.100 -0.127 0.000 0.978 47 G HN 0.519 nan 8.290 nan 0.000 0.615 48 I N 0.529 121.109 120.570 0.018 0.000 2.496 48 I HA 0.330 4.500 4.170 0.000 0.000 0.285 48 I C 1.185 177.364 176.117 0.104 0.000 1.080 48 I CA -0.193 61.135 61.300 0.047 0.000 1.404 48 I CB 1.589 39.596 38.000 0.013 0.000 1.403 48 I HN 0.527 nan 8.210 nan 0.000 0.539 49 V N 8.171 128.182 119.914 0.161 0.000 2.439 49 V HA 0.085 4.205 4.120 0.000 0.000 0.271 49 V C 0.833 177.008 176.094 0.134 0.000 1.040 49 V CA 0.255 62.703 62.300 0.246 0.000 1.002 49 V CB 0.561 32.647 31.823 0.438 0.000 1.000 49 V HN 0.662 nan 8.190 nan 0.000 0.477 50 I N 6.121 126.739 120.570 0.080 0.000 2.585 50 I HA 0.315 4.485 4.170 0.000 0.000 0.254 50 I C 1.419 177.479 176.117 -0.095 0.000 1.129 50 I CA 0.853 62.129 61.300 -0.040 0.000 1.455 50 I CB -0.403 37.570 38.000 -0.044 0.000 1.111 50 I HN 0.655 nan 8.210 nan 0.000 0.433 51 R N -0.344 120.159 120.500 0.004 0.000 2.774 51 R HA 0.677 5.017 4.340 0.000 0.000 0.272 51 R C -1.567 174.802 176.300 0.115 0.000 1.000 51 R CA -0.685 55.407 56.100 -0.013 0.000 0.906 51 R CB 2.460 32.746 30.300 -0.023 0.000 1.227 51 R HN -0.111 nan 8.270 nan 0.000 0.468 52 I N 2.805 123.421 120.570 0.077 0.000 2.560 52 I HA 0.259 4.429 4.170 0.000 0.000 0.283 52 I C -0.686 175.457 176.117 0.043 0.000 1.115 52 I CA -0.514 60.842 61.300 0.093 0.000 1.066 52 I CB 1.858 39.844 38.000 -0.022 0.000 1.221 52 I HN 0.384 nan 8.210 nan 0.000 0.450 53 R N 7.337 127.877 120.500 0.066 0.000 2.275 53 R HA 0.533 4.873 4.340 0.000 0.000 0.326 53 R C -0.776 175.540 176.300 0.026 0.000 0.973 53 R CA -0.565 55.560 56.100 0.041 0.000 0.854 53 R CB 1.234 31.563 30.300 0.049 0.000 1.156 53 R HN 0.643 nan 8.270 nan 0.000 0.487 54 R N 2.191 122.696 120.500 0.008 0.000 2.560 54 R HA 0.119 4.459 4.340 0.000 0.000 0.270 54 R C -0.268 176.032 176.300 -0.000 0.000 1.074 54 R CA -0.030 56.069 56.100 -0.001 0.000 1.140 54 R CB 0.537 30.830 30.300 -0.012 0.000 1.073 54 R HN 0.737 nan 8.270 nan 0.000 0.527 55 N N 0.130 118.829 118.700 -0.002 0.000 3.596 55 N HA 0.055 4.795 4.740 0.000 0.000 0.135 55 N C 0.022 175.540 175.510 0.014 0.000 0.982 55 N CA 0.813 53.864 53.050 0.001 0.000 2.806 55 N CB -0.049 38.432 38.487 -0.011 0.000 1.378 55 N HN 0.812 nan 8.380 nan 0.000 0.776 56 G N 1.275 110.091 108.800 0.027 0.000 2.952 56 G HA2 -0.393 3.568 3.960 0.000 0.000 0.346 56 G HA3 -0.393 3.568 3.960 0.000 0.000 0.346 56 G C 0.419 175.367 174.900 0.079 0.000 1.191 56 G CA 0.802 45.937 45.100 0.058 0.000 0.961 56 G HN 0.478 nan 8.290 nan 0.000 0.588 57 F N 3.306 123.209 119.950 -0.079 0.000 2.324 57 F HA 0.395 4.922 4.527 0.000 0.000 0.306 57 F C 1.326 177.054 175.800 -0.121 0.000 1.179 57 F CA 0.473 58.376 58.000 -0.162 0.000 1.081 57 F CB 0.369 39.302 39.000 -0.112 0.000 1.380 57 F HN 0.969 nan 8.300 nan 0.000 0.512 58 N N 0.618 118.495 118.700 -1.370 0.000 2.722 58 N HA -0.257 4.483 4.740 0.000 0.000 0.274 58 N C -0.953 174.381 175.510 -0.294 0.000 0.987 58 N CA 1.058 53.630 53.050 -0.795 0.000 0.817 58 N CB -2.264 35.889 38.487 -0.557 0.000 0.921 58 N HN 0.737 nan 8.380 nan 0.000 0.565 59 T N -1.700 112.744 114.554 -0.183 0.000 2.809 59 T HA 0.578 4.928 4.350 0.000 0.000 0.296 59 T C 0.216 174.957 174.700 0.068 0.000 1.015 59 T CA -0.232 61.850 62.100 -0.030 0.000 0.954 59 T CB 0.938 69.810 68.868 0.006 0.000 0.950 59 T HN 0.434 nan 8.240 nan 0.000 0.450 60 T N 2.514 117.116 114.554 0.079 0.000 2.899 60 T HA 0.727 5.077 4.350 0.000 0.000 0.284 60 T C -0.217 174.650 174.700 0.277 0.000 1.004 60 T CA -0.879 61.327 62.100 0.176 0.000 1.043 60 T CB 0.724 69.632 68.868 0.066 0.000 1.013 60 T HN 0.830 nan 8.240 nan 0.000 0.518 61 F N -1.085 118.948 119.950 0.138 0.000 2.613 61 F HA 0.793 5.320 4.527 0.000 0.000 0.314 61 F C -0.530 175.403 175.800 0.222 0.000 1.075 61 F CA -1.022 57.078 58.000 0.166 0.000 0.945 61 F CB 1.896 41.042 39.000 0.243 0.000 1.310 61 F HN 0.854 nan 8.300 nan 0.000 0.467 62 T N 0.922 115.433 114.554 -0.073 0.000 2.900 62 T HA 0.797 5.147 4.350 0.000 0.000 0.295 62 T C -1.552 173.144 174.700 -0.006 0.000 1.044 62 T CA -0.565 61.423 62.100 -0.186 0.000 0.995 62 T CB 1.668 70.488 68.868 -0.080 0.000 1.072 62 T HN 0.787 nan 8.240 nan 0.000 0.473 63 V N 2.627 122.575 119.914 0.057 0.000 2.864 63 V HA 0.751 4.871 4.120 0.000 0.000 0.314 63 V C -0.091 176.219 176.094 0.359 0.000 1.073 63 V CA -1.230 61.244 62.300 0.290 0.000 0.956 63 V CB 1.967 34.111 31.823 0.535 0.000 1.023 63 V HN 1.077 nan 8.190 nan 0.000 0.435 64 R N 2.238 122.931 120.500 0.322 0.000 2.561 64 R HA 0.709 5.049 4.340 0.000 0.000 0.297 64 R C -1.078 175.309 176.300 0.145 0.000 0.969 64 R CA -0.618 55.644 56.100 0.269 0.000 0.879 64 R CB 1.740 32.111 30.300 0.119 0.000 1.178 64 R HN 0.776 nan 8.270 nan 0.000 0.445 65 K N 2.272 122.769 120.400 0.162 0.000 2.409 65 K HA 0.511 4.831 4.320 0.000 0.000 0.252 65 K C -1.730 174.895 176.600 0.041 0.000 1.036 65 K CA -0.728 55.508 56.287 -0.085 0.000 0.871 65 K CB 2.150 34.332 32.500 -0.531 0.000 1.374 65 K HN 0.269 nan 8.250 nan 0.000 0.459 66 V N 1.519 121.435 119.914 0.003 0.000 2.327 66 V HA 0.385 4.505 4.120 0.000 0.000 0.272 66 V C -0.667 175.468 176.094 0.070 0.000 1.019 66 V CA -0.868 61.459 62.300 0.046 0.000 0.814 66 V CB 0.787 32.631 31.823 0.035 0.000 1.040 66 V HN 0.687 nan 8.190 nan 0.000 0.440 67 S N 5.784 121.530 115.700 0.076 0.000 2.464 67 S HA 0.623 5.093 4.470 0.000 0.000 0.313 67 S C -0.393 174.331 174.600 0.208 0.000 1.078 67 S CA -0.092 58.150 58.200 0.071 0.000 1.096 67 S CB -0.451 62.688 63.200 -0.101 0.000 1.032 67 S HN 0.674 nan 8.310 nan 0.000 0.498 68 Y N 1.025 121.330 120.300 0.008 0.000 2.543 68 Y HA -0.321 4.229 4.550 0.000 0.000 0.026 68 Y C 1.643 177.548 175.900 0.009 0.000 1.737 68 Y CA -0.145 57.960 58.100 0.007 0.000 1.393 68 Y CB -1.122 37.344 38.460 0.009 0.000 2.040 68 Y HN 0.898 nan 8.280 nan 0.000 0.260 69 G N 1.741 110.625 108.800 0.140 0.000 3.382 69 G HA2 -0.431 3.529 3.960 0.000 0.000 0.368 69 G HA3 -0.431 3.529 3.960 0.000 0.000 0.368 69 G C 0.466 175.415 174.900 0.083 0.000 1.917 69 G CA 1.245 46.395 45.100 0.084 0.000 2.149 69 G HN 1.006 nan 8.290 nan 0.000 1.021 70 V N 1.956 121.923 119.914 0.089 0.000 2.644 70 V HA 0.411 4.532 4.120 0.000 0.000 0.305 70 V C 1.205 177.339 176.094 0.066 0.000 1.053 70 V CA 0.443 62.780 62.300 0.063 0.000 1.186 70 V CB 0.634 32.485 31.823 0.047 0.000 0.895 70 V HN 0.844 nan 8.190 nan 0.000 0.490 71 G N 4.174 113.006 108.800 0.053 0.000 2.384 71 G HA2 0.572 4.533 3.960 0.000 0.000 0.316 71 G HA3 0.572 4.533 3.960 0.000 0.000 0.316 71 G C -0.648 174.292 174.900 0.066 0.000 1.160 71 G CA -0.406 44.730 45.100 0.061 0.000 0.936 71 G HN 0.605 nan 8.290 nan 0.000 0.455 72 V N 1.993 121.971 119.914 0.107 0.000 2.997 72 V HA 0.542 4.662 4.120 0.000 0.000 0.311 72 V C 0.132 176.309 176.094 0.138 0.000 1.066 72 V CA -0.733 61.632 62.300 0.108 0.000 1.039 72 V CB 1.832 33.743 31.823 0.147 0.000 1.081 72 V HN 0.753 nan 8.190 nan 0.000 0.467 73 E N 1.529 121.734 120.200 0.009 0.000 2.302 73 E HA 0.376 4.726 4.350 0.000 0.000 0.263 73 E C -1.110 175.342 176.600 -0.247 0.000 0.897 73 E CA -0.723 55.654 56.400 -0.038 0.000 0.809 73 E CB 1.819 31.508 29.700 -0.018 0.000 1.270 73 E HN 0.390 nan 8.360 nan 0.000 0.410 74 R N 3.079 123.308 120.500 -0.452 0.000 2.428 74 R HA 0.551 4.891 4.340 0.000 0.000 0.294 74 R C -0.411 175.457 176.300 -0.719 0.000 1.000 74 R CA -0.472 55.163 56.100 -0.774 0.000 0.960 74 R CB 1.019 30.530 30.300 -1.316 0.000 1.076 74 R HN 0.562 nan 8.270 nan 0.000 0.475 75 I N 3.563 123.656 120.570 -0.795 0.000 2.562 75 I HA 0.447 4.617 4.170 0.000 0.000 0.301 75 I C -0.524 175.018 176.117 -0.958 0.000 1.003 75 I CA -0.671 60.241 61.300 -0.646 0.000 1.127 75 I CB 1.396 39.196 38.000 -0.334 0.000 1.304 75 I HN 0.357 nan 8.210 nan 0.000 0.446 76 F N 4.103 123.835 119.950 -0.364 0.000 2.603 76 F HA 0.423 4.950 4.527 0.000 0.000 0.317 76 F C -2.016 173.775 175.800 -0.016 0.000 1.066 76 F CA -1.539 56.325 58.000 -0.227 0.000 0.941 76 F CB 1.652 40.441 39.000 -0.351 0.000 1.291 76 F HN 0.215 nan 8.300 nan 0.000 0.472 77 P HA 0.188 nan 4.420 nan 0.000 0.252 77 P C 0.721 178.270 177.300 0.415 0.000 1.218 77 P CA 0.314 63.562 63.100 0.247 0.000 0.807 77 P CB 1.052 32.816 31.700 0.107 0.000 1.072 78 L N -2.679 118.868 121.223 0.539 0.000 4.937 78 L HA -0.240 4.100 4.340 0.000 0.000 0.422 78 L C -1.124 175.646 176.870 -0.168 0.000 1.059 78 L CA 0.946 55.964 54.840 0.297 0.000 1.111 78 L CB -1.357 40.876 42.059 0.289 0.000 2.033 78 L HN 0.281 nan 8.230 nan 0.000 0.708 79 H N -2.386 116.768 119.070 0.140 0.000 3.038 79 H HA 0.488 5.044 4.556 0.000 0.000 0.362 79 H C 0.578 175.959 175.328 0.089 0.000 1.167 79 H CA 0.270 56.402 56.048 0.139 0.000 1.197 79 H CB 1.782 31.696 29.762 0.254 0.000 1.840 79 H HN 0.013 nan 8.280 nan 0.000 0.540 80 S N 0.599 116.401 115.700 0.169 0.000 2.061 80 S HA -0.125 4.345 4.470 0.000 0.000 0.236 80 S C -2.361 172.221 174.600 -0.031 0.000 1.096 80 S CA 1.187 59.442 58.200 0.092 0.000 1.537 80 S CB -1.131 62.148 63.200 0.131 0.000 1.961 80 S HN 0.701 nan 8.310 nan 0.000 0.571 81 P HA 0.714 nan 4.420 nan 0.000 0.185 81 P C -1.674 175.564 177.300 -0.104 0.000 1.858 81 P CA -0.317 62.604 63.100 -0.298 0.000 1.348 81 P CB 0.611 31.734 31.700 -0.962 0.000 1.556 82 L N 2.717 123.964 121.223 0.039 0.000 2.691 82 L HA 0.177 4.517 4.340 0.000 0.000 0.239 82 L C 1.480 178.371 176.870 0.035 0.000 1.062 82 L CA -0.434 54.456 54.840 0.083 0.000 1.002 82 L CB -1.030 41.041 42.059 0.020 0.000 1.232 82 L HN 0.068 nan 8.230 nan 0.000 0.542 83 I N -0.438 120.163 120.570 0.051 0.000 2.633 83 I HA -0.325 3.845 4.170 0.000 0.000 0.205 83 I C 0.902 177.019 176.117 0.000 0.000 0.922 83 I CA 1.567 62.883 61.300 0.026 0.000 1.249 83 I CB -0.492 37.525 38.000 0.029 0.000 0.958 83 I HN 0.702 nan 8.210 nan 0.000 0.364 84 Q N 1.161 120.955 119.800 -0.009 0.000 2.195 84 Q HA 0.622 4.962 4.340 0.000 0.000 0.250 84 Q C -0.730 175.235 176.000 -0.057 0.000 0.988 84 Q CA -0.856 54.928 55.803 -0.031 0.000 0.911 84 Q CB 1.276 29.997 28.738 -0.028 0.000 1.258 84 Q HN 0.280 nan 8.270 nan 0.000 0.475 85 K N 1.041 121.391 120.400 -0.085 0.000 2.687 85 K HA 0.518 4.839 4.320 0.000 0.000 0.249 85 K C -1.779 174.734 176.600 -0.144 0.000 0.994 85 K CA -0.249 55.955 56.287 -0.138 0.000 0.913 85 K CB 1.434 33.825 32.500 -0.182 0.000 1.202 85 K HN 0.834 nan 8.250 nan 0.000 0.460 86 I N 2.164 122.652 120.570 -0.138 0.000 3.042 86 I HA 0.426 4.597 4.170 0.000 0.000 0.310 86 I C -1.643 174.393 176.117 -0.135 0.000 1.117 86 I CA -0.610 60.618 61.300 -0.120 0.000 1.003 86 I CB 2.229 40.184 38.000 -0.076 0.000 1.228 86 I HN 0.575 nan 8.210 nan 0.000 0.443 87 D N 5.453 125.784 120.400 -0.115 0.000 2.671 87 D HA 0.424 5.064 4.640 0.000 0.000 0.232 87 D C -0.320 175.941 176.300 -0.065 0.000 1.114 87 D CA -0.438 53.498 54.000 -0.106 0.000 0.858 87 D CB 1.951 42.673 40.800 -0.130 0.000 1.544 87 D HN 0.343 nan 8.370 nan 0.000 0.471 88 I N -0.294 120.242 120.570 -0.057 0.000 3.545 88 I HA 0.086 4.256 4.170 0.000 0.000 0.207 88 I C 0.570 176.671 176.117 -0.027 0.000 1.437 88 I CA -0.944 60.332 61.300 -0.039 0.000 0.700 88 I CB 0.196 38.172 38.000 -0.040 0.000 1.832 88 I HN 0.186 nan 8.210 nan 0.000 0.908 89 V N 1.696 121.599 119.914 -0.018 0.000 2.506 89 V HA -0.116 4.004 4.120 0.000 0.000 0.296 89 V C 0.200 176.294 176.094 0.001 0.000 1.004 89 V CA 0.364 62.659 62.300 -0.007 0.000 1.150 89 V CB -0.765 31.056 31.823 -0.003 0.000 0.911 89 V HN 0.486 nan 8.190 nan 0.000 0.476 90 Q N 5.484 125.288 119.800 0.006 0.000 2.361 90 Q HA 0.346 4.686 4.340 0.000 0.000 0.250 90 Q C 0.472 176.485 176.000 0.023 0.000 1.023 90 Q CA -0.130 55.685 55.803 0.020 0.000 0.915 90 Q CB 0.592 29.343 28.738 0.022 0.000 1.238 90 Q HN 0.774 nan 8.270 nan 0.000 0.451 91 R N 0.878 121.395 120.500 0.029 0.000 2.792 91 R HA 0.597 4.937 4.340 0.000 0.000 0.100 91 R C 0.971 177.294 176.300 0.038 0.000 0.904 91 R CA -0.417 55.701 56.100 0.029 0.000 0.707 91 R CB -0.453 29.862 30.300 0.025 0.000 0.663 91 R HN 0.597 nan 8.270 nan 0.000 0.354 92 G N 0.809 109.635 108.800 0.042 0.000 2.855 92 G HA2 -0.487 3.473 3.960 0.000 0.000 0.231 92 G HA3 -0.487 3.473 3.960 0.000 0.000 0.231 92 G C 0.820 175.754 174.900 0.056 0.000 1.242 92 G CA 1.760 46.892 45.100 0.054 0.000 0.789 92 G HN 0.676 nan 8.290 nan 0.000 0.517 93 R N -0.471 120.056 120.500 0.044 0.000 3.995 93 R HA -0.168 4.172 4.340 0.000 0.000 0.445 93 R C 1.156 177.483 176.300 0.044 0.000 0.997 93 R CA 1.962 58.085 56.100 0.039 0.000 1.513 93 R CB -2.153 28.169 30.300 0.036 0.000 2.145 93 R HN 2.516 nan 8.270 nan 0.000 0.533 94 A N 1.526 124.380 122.820 0.058 0.000 1.791 94 A HA -0.233 4.087 4.320 0.000 0.000 0.343 94 A C 1.063 178.680 177.584 0.055 0.000 0.736 94 A CA 1.281 53.359 52.037 0.068 0.000 1.553 94 A CB -0.101 18.933 19.000 0.056 0.000 0.613 94 A HN 0.486 nan 8.150 nan 0.000 0.195 95 R N 1.600 122.137 120.500 0.061 0.000 2.236 95 R HA -0.020 4.320 4.340 0.000 0.000 0.208 95 R C 0.877 177.200 176.300 0.037 0.000 1.036 95 R CA 1.552 57.674 56.100 0.037 0.000 1.001 95 R CB -0.270 30.042 30.300 0.019 0.000 0.896 95 R HN 0.947 nan 8.270 nan 0.000 0.464 96 R N -2.020 118.516 120.500 0.060 0.000 2.707 96 R HA 0.644 4.984 4.340 0.000 0.000 0.272 96 R C 0.149 176.474 176.300 0.041 0.000 1.011 96 R CA -0.113 56.018 56.100 0.052 0.000 0.893 96 R CB 1.102 31.442 30.300 0.066 0.000 1.233 96 R HN -0.192 nan 8.270 nan 0.000 0.464 97 A N 2.085 124.915 122.820 0.017 0.000 1.827 97 A HA -0.086 4.234 4.320 0.000 0.000 0.215 97 A C 0.364 177.906 177.584 -0.070 0.000 1.212 97 A CA 1.234 53.263 52.037 -0.013 0.000 0.624 97 A CB -0.527 18.468 19.000 -0.009 0.000 0.853 97 A HN 0.563 nan 8.150 nan 0.000 0.450 98 K N 1.003 121.332 120.400 -0.117 0.000 2.167 98 K HA 0.358 4.678 4.320 0.000 0.000 0.275 98 K C -0.831 175.505 176.600 -0.441 0.000 1.103 98 K CA 0.113 56.168 56.287 -0.387 0.000 0.963 98 K CB -0.133 32.167 32.500 -0.334 0.000 1.243 98 K HN 0.433 nan 8.250 nan 0.000 0.407 99 L N 0.599 121.607 121.223 -0.358 0.000 2.397 99 L HA 0.363 4.703 4.340 0.000 0.000 0.263 99 L C -0.160 176.510 176.870 -0.333 0.000 1.136 99 L CA -0.156 54.583 54.840 -0.168 0.000 1.019 99 L CB -0.240 41.797 42.059 -0.036 0.000 1.352 99 L HN 0.402 nan 8.230 nan 0.000 0.420 100 Y N 0.991 121.276 120.300 -0.026 0.000 2.314 100 Y HA -0.026 4.524 4.550 0.000 0.000 0.294 100 Y C 2.140 177.955 175.900 -0.141 0.000 1.119 100 Y CA 0.917 58.973 58.100 -0.073 0.000 1.179 100 Y CB -0.679 37.788 38.460 0.011 0.000 1.025 100 Y HN 0.577 nan 8.280 nan 0.000 0.541 101 F N 1.668 121.733 119.950 0.193 0.000 2.127 101 F HA -0.382 4.145 4.527 0.000 0.000 0.299 101 F C 1.906 177.756 175.800 0.083 0.000 1.068 101 F CA 1.283 59.351 58.000 0.113 0.000 1.263 101 F CB -1.697 37.351 39.000 0.081 0.000 1.016 101 F HN 0.121 nan 8.300 nan 0.000 0.491 102 I N -0.217 119.836 120.570 -0.862 0.000 2.143 102 I HA -0.363 3.807 4.170 0.000 0.000 0.245 102 I C 2.549 178.602 176.117 -0.107 0.000 1.068 102 I CA 2.064 63.080 61.300 -0.473 0.000 1.326 102 I CB -1.234 36.454 38.000 -0.520 0.000 1.028 102 I HN 0.179 nan 8.210 nan 0.000 0.412 103 R N 1.095 121.552 120.500 -0.071 0.000 2.189 103 R HA -0.249 4.091 4.340 0.000 0.000 0.252 103 R C 2.068 178.390 176.300 0.035 0.000 1.134 103 R CA 2.573 58.677 56.100 0.007 0.000 0.954 103 R CB -0.780 29.544 30.300 0.040 0.000 0.890 103 R HN 0.489 nan 8.270 nan 0.000 0.443 104 N N -0.446 118.295 118.700 0.068 0.000 2.457 104 N HA 0.053 4.793 4.740 0.000 0.000 0.180 104 N C -0.046 175.513 175.510 0.081 0.000 1.050 104 N CA 0.790 53.886 53.050 0.076 0.000 0.906 104 N CB 0.485 39.027 38.487 0.092 0.000 0.968 104 N HN 0.136 nan 8.380 nan 0.000 0.445 105 L N -0.068 121.215 121.223 0.101 0.000 2.481 105 L HA 0.288 4.628 4.340 0.000 0.000 0.263 105 L C -0.979 175.949 176.870 0.097 0.000 1.537 105 L CA -0.345 54.554 54.840 0.098 0.000 0.741 105 L CB 0.649 42.779 42.059 0.118 0.000 0.974 105 L HN -0.108 nan 8.230 nan 0.000 0.519 106 S N -0.781 114.953 115.700 0.057 0.000 2.549 106 S HA 0.887 5.357 4.470 0.000 0.000 0.297 106 S C -0.383 174.238 174.600 0.034 0.000 1.115 106 S CA -0.374 57.848 58.200 0.037 0.000 1.059 106 S CB 2.695 65.895 63.200 0.000 0.000 1.046 106 S HN 0.624 nan 8.310 nan 0.000 0.506 107 D N 1.498 121.916 120.400 0.031 0.000 3.496 107 D HA -0.027 4.613 4.640 0.000 0.000 0.085 107 D C 0.723 177.038 176.300 0.024 0.000 1.629 107 D CA -0.534 53.481 54.000 0.026 0.000 0.603 107 D CB -0.283 40.534 40.800 0.029 0.000 3.216 107 D HN 0.542 nan 8.370 nan 0.000 0.220 108 R N 0.710 121.227 120.500 0.028 0.000 2.404 108 R HA 0.373 4.713 4.340 0.000 0.000 0.237 108 R C 0.784 177.104 176.300 0.034 0.000 0.907 108 R CA 0.274 56.389 56.100 0.025 0.000 1.063 108 R CB 0.360 30.672 30.300 0.020 0.000 1.134 108 R HN 0.301 nan 8.270 nan 0.000 0.529 109 E N 0.691 120.918 120.200 0.045 0.000 2.140 109 E HA 0.035 4.385 4.350 0.000 0.000 0.191 109 E C 1.695 178.344 176.600 0.081 0.000 0.973 109 E CA 0.511 56.947 56.400 0.060 0.000 0.829 109 E CB 0.158 29.901 29.700 0.070 0.000 0.781 109 E HN 0.291 nan 8.360 nan 0.000 0.466 110 I N 1.602 122.219 120.570 0.078 0.000 2.208 110 I HA -0.326 3.844 4.170 0.000 0.000 0.245 110 I C 2.336 178.493 176.117 0.066 0.000 1.097 110 I CA 1.203 62.552 61.300 0.082 0.000 1.363 110 I CB -0.166 37.853 38.000 0.032 0.000 1.051 110 I HN 0.108 nan 8.210 nan 0.000 0.413 111 R N 0.363 120.890 120.500 0.046 0.000 2.119 111 R HA -0.233 4.107 4.340 0.000 0.000 0.246 111 R C 2.291 178.617 176.300 0.043 0.000 1.146 111 R CA 1.446 57.567 56.100 0.036 0.000 0.962 111 R CB -0.549 29.767 30.300 0.026 0.000 0.863 111 R HN 0.473 nan 8.270 nan 0.000 0.442 112 R N 0.834 121.365 120.500 0.051 0.000 2.089 112 R HA -0.029 4.311 4.340 0.000 0.000 0.222 112 R C 2.229 178.568 176.300 0.064 0.000 1.151 112 R CA 0.803 56.932 56.100 0.050 0.000 0.908 112 R CB -0.296 30.032 30.300 0.047 0.000 0.813 112 R HN -0.070 nan 8.270 nan 0.000 0.440 113 K N 1.007 121.464 120.400 0.094 0.000 2.173 113 K HA -0.095 4.225 4.320 0.000 0.000 0.207 113 K C 0.842 177.517 176.600 0.126 0.000 1.046 113 K CA 1.047 57.407 56.287 0.122 0.000 0.929 113 K CB -0.335 32.293 32.500 0.213 0.000 0.720 113 K HN 0.233 nan 8.250 nan 0.000 0.453 114 L N 2.302 123.591 121.223 0.109 0.000 2.407 114 L HA 0.158 4.499 4.340 0.000 0.000 0.261 114 L C 1.379 178.282 176.870 0.054 0.000 1.108 114 L CA -0.230 54.658 54.840 0.080 0.000 0.995 114 L CB 0.640 42.735 42.059 0.060 0.000 1.349 114 L HN 0.064 nan 8.230 nan 0.000 0.423 115 R N 2.530 123.059 120.500 0.049 0.000 2.064 115 R HA 0.183 4.523 4.340 0.000 0.000 0.228 115 R C 0.399 176.715 176.300 0.027 0.000 1.144 115 R CA 0.936 57.057 56.100 0.035 0.000 0.932 115 R CB 0.051 30.369 30.300 0.031 0.000 0.833 115 R HN 0.605 nan 8.270 nan 0.000 0.429 116 A N 1.071 123.907 122.820 0.027 0.000 1.004 116 A HA -0.024 4.296 4.320 0.000 0.000 0.202 116 A C -1.421 176.176 177.584 0.021 0.000 0.826 116 A CA -0.702 51.347 52.037 0.022 0.000 0.508 116 A CB -0.278 18.731 19.000 0.016 0.000 0.551 116 A HN 0.217 nan 8.150 nan 0.000 0.325 117 D N 2.601 123.014 120.400 0.022 0.000 2.470 117 D HA 0.189 4.829 4.640 0.000 0.000 0.226 117 D C 1.524 177.833 176.300 0.016 0.000 1.196 117 D CA -0.184 53.828 54.000 0.020 0.000 0.979 117 D CB 0.355 41.169 40.800 0.024 0.000 1.059 117 D HN 0.564 nan 8.370 nan 0.000 0.515 118 R N 1.970 122.477 120.500 0.013 0.000 2.091 118 R HA -0.159 4.181 4.340 0.000 0.000 0.238 118 R C 2.156 178.462 176.300 0.010 0.000 1.136 118 R CA 0.935 57.041 56.100 0.010 0.000 0.959 118 R CB 0.043 30.349 30.300 0.009 0.000 0.856 118 R HN 0.327 nan 8.270 nan 0.000 0.437 119 K N 1.074 121.481 120.400 0.011 0.000 2.127 119 K HA -0.207 4.113 4.320 0.000 0.000 0.208 119 K C 1.810 178.416 176.600 0.010 0.000 1.047 119 K CA 1.613 57.906 56.287 0.010 0.000 0.927 119 K CB 0.055 32.562 32.500 0.010 0.000 0.716 119 K HN 0.198 nan 8.250 nan 0.000 0.450 120 R N -0.178 120.329 120.500 0.013 0.000 2.189 120 R HA 0.127 4.467 4.340 0.000 0.000 0.203 120 R C 2.369 178.676 176.300 0.012 0.000 1.012 120 R CA 0.210 56.318 56.100 0.014 0.000 1.015 120 R CB 0.006 30.318 30.300 0.020 0.000 0.938 120 R HN 0.201 nan 8.270 nan 0.000 0.472 121 I N 1.883 122.459 120.570 0.010 0.000 2.163 121 I HA -0.265 3.905 4.170 0.000 0.000 0.243 121 I C 1.055 177.175 176.117 0.005 0.000 1.085 121 I CA 1.882 63.186 61.300 0.007 0.000 1.347 121 I CB -0.503 37.500 38.000 0.006 0.000 1.044 121 I HN 0.137 nan 8.210 nan 0.000 0.408 122 D N 0.268 120.671 120.400 0.005 0.000 2.137 122 D HA -0.186 4.454 4.640 0.000 0.000 0.202 122 D C 1.884 178.186 176.300 0.004 0.000 0.970 122 D CA 0.541 54.543 54.000 0.004 0.000 0.837 122 D CB -0.332 40.470 40.800 0.004 0.000 0.981 122 D HN 0.479 nan 8.370 nan 0.000 0.475 123 Q N 0.220 120.023 119.800 0.005 0.000 2.425 123 Q HA -0.056 4.285 4.340 0.000 0.000 0.213 123 Q C -0.047 175.956 176.000 0.004 0.000 0.950 123 Q CA 0.744 56.550 55.803 0.005 0.000 0.979 123 Q CB 0.170 28.912 28.738 0.006 0.000 0.997 123 Q HN 0.113 nan 8.270 nan 0.000 0.509 124 D N -0.436 119.966 120.400 0.003 0.000 2.318 124 D HA 0.082 4.722 4.640 0.000 0.000 0.294 124 D C 1.368 177.667 176.300 -0.001 0.000 1.091 124 D CA -0.107 53.894 54.000 0.001 0.000 0.883 124 D CB 0.477 41.278 40.800 0.002 0.000 1.545 124 D HN 0.099 nan 8.370 nan 0.000 0.513 125 R N 1.258 121.758 120.500 -0.001 0.000 2.148 125 R HA 0.099 4.439 4.340 0.000 0.000 0.227 125 R C 1.818 178.117 176.300 -0.001 0.000 1.103 125 R CA 0.819 56.918 56.100 -0.002 0.000 0.983 125 R CB -0.604 29.695 30.300 -0.001 0.000 0.874 125 R HN 0.102 nan 8.270 nan 0.000 0.451 126 A N 0.454 123.274 122.820 -0.000 0.000 2.119 126 A HA 0.109 4.429 4.320 0.000 0.000 0.217 126 A C 2.100 179.684 177.584 -0.001 0.000 1.153 126 A CA 1.145 53.182 52.037 -0.000 0.000 0.692 126 A CB -0.213 18.788 19.000 0.001 0.000 0.799 126 A HN 0.264 nan 8.150 nan 0.000 0.458 127 A N 0.889 123.709 122.820 -0.001 0.000 2.119 127 A HA 0.018 4.338 4.320 0.000 0.000 0.217 127 A C 1.452 179.035 177.584 -0.003 0.000 1.153 127 A CA 1.221 53.257 52.037 -0.001 0.000 0.692 127 A CB -0.459 18.540 19.000 -0.002 0.000 0.799 127 A HN 0.620 nan 8.150 nan 0.000 0.458 128 E N 0.121 120.319 120.200 -0.003 0.000 2.499 128 E HA -0.120 4.230 4.350 0.000 0.000 0.207 128 E C 0.931 177.529 176.600 -0.003 0.000 1.175 128 E CA 0.461 56.859 56.400 -0.004 0.000 0.932 128 E CB -0.717 28.981 29.700 -0.004 0.000 0.906 128 E HN 0.358 nan 8.360 nan 0.000 0.556 129 R N 1.458 121.957 120.500 -0.002 0.000 4.113 129 R HA 0.211 4.551 4.340 0.000 0.000 0.179 129 R C 0.144 176.443 176.300 -0.002 0.000 1.781 129 R CA 0.325 56.423 56.100 -0.002 0.000 1.402 129 R CB -0.937 29.362 30.300 -0.001 0.000 1.375 129 R HN 0.231 nan 8.270 nan 0.000 0.786 130 A N 1.404 124.222 122.820 -0.003 0.000 2.469 130 A HA 0.453 4.773 4.320 0.000 0.000 0.245 130 A C 0.652 178.234 177.584 -0.003 0.000 1.221 130 A CA 0.140 52.176 52.037 -0.003 0.000 0.946 130 A CB 0.113 19.110 19.000 -0.004 0.000 1.049 130 A HN 0.591 nan 8.150 nan 0.000 0.529 131 A N 1.752 124.571 122.820 -0.003 0.000 2.589 131 A HA 0.090 4.410 4.320 0.000 0.000 0.259 131 A C 0.441 178.024 177.584 -0.002 0.000 1.000 131 A CA 0.519 52.555 52.037 -0.002 0.000 0.847 131 A CB -0.665 18.334 19.000 -0.002 0.000 0.885 131 A HN 0.561 nan 8.150 nan 0.000 0.508 132 K N 2.787 123.185 120.400 -0.002 0.000 1.925 132 K HA 0.055 4.375 4.320 0.000 0.000 0.216 132 K C 0.004 176.603 176.600 -0.002 0.000 1.159 132 K CA 0.377 56.663 56.287 -0.002 0.000 1.219 132 K CB -0.053 32.446 32.500 -0.002 0.000 1.143 132 K HN 0.615 nan 8.250 nan 0.000 0.258 133 E N 2.733 122.932 120.200 -0.002 0.000 2.467 133 E HA -0.025 4.325 4.350 0.000 0.000 0.321 133 E C -0.960 175.639 176.600 -0.001 0.000 1.388 133 E CA -0.050 56.349 56.400 -0.001 0.000 1.508 133 E CB -0.184 29.515 29.700 -0.001 0.000 1.250 133 E HN 0.384 nan 8.360 nan 0.000 0.500 134 E N 0.884 121.083 120.200 -0.001 0.000 2.210 134 E HA 0.617 4.967 4.350 0.000 0.000 0.266 134 E C -0.038 176.561 176.600 -0.001 0.000 0.883 134 E CA 0.050 56.449 56.400 -0.001 0.000 0.761 134 E CB 1.038 30.737 29.700 -0.002 0.000 1.156 134 E HN 0.208 nan 8.360 nan 0.000 0.412 135 A N 3.430 126.250 122.820 -0.001 0.000 3.775 135 A HA -0.304 4.016 4.320 0.000 0.000 0.237 135 A C 1.340 178.923 177.584 -0.001 0.000 0.836 135 A CA 1.672 53.709 52.037 -0.001 0.000 1.637 135 A CB -1.724 17.275 19.000 -0.001 0.000 0.938 135 A HN 0.548 nan 8.150 nan 0.000 0.721 136 Q N -0.538 119.261 119.800 -0.001 0.000 2.225 136 Q HA 0.273 4.613 4.340 0.000 0.000 0.193 136 Q C 0.713 176.713 176.000 -0.001 0.000 0.990 136 Q CA 1.162 56.964 55.803 -0.001 0.000 0.841 136 Q CB 0.110 28.847 28.738 -0.001 0.000 0.941 136 Q HN 0.369 nan 8.270 nan 0.000 0.516 137 K N 0.758 121.158 120.400 -0.001 0.000 3.226 137 K HA 0.498 4.818 4.320 0.000 0.000 0.268 137 K C -0.980 175.619 176.600 -0.001 0.000 1.217 137 K CA 0.198 56.484 56.287 -0.001 0.000 1.242 137 K CB 0.219 32.718 32.500 -0.001 0.000 1.389 137 K HN 0.285 nan 8.250 nan 0.000 0.406 138 A N 0.000 122.819 122.820 -0.001 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486